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ID: ALA1604626
Max Phase: Preclinical
Molecular Formula: C17H21N3O2S
Molecular Weight: 331.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(C(=O)CSc2cc(=O)n(C)c3ccccc23)CC1
Standard InChI: InChI=1S/C17H21N3O2S/c1-18-7-9-20(10-8-18)17(22)12-23-15-11-16(21)19(2)14-6-4-3-5-13(14)15/h3-6,11H,7-10,12H2,1-2H3
Standard InChI Key: MHGGMUPXZHLTJF-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 331.44 | Molecular Weight (Monoisotopic): 331.1354 | AlogP: 1.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.59 | CX LogP: 0.26 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -1.48 |
References
| 1. PubChem BioAssay data set, |
